MMsINC Database Search


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MMsINC code: MMs00512327

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(N1c2c(CC1C)cc(S(=O)(=O)N)cc2)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O4S2/c1-11-3-5-14(6-4-11)24(21,22)18-12(2)9-13-10-15(23(17,19)20)7-8-16(13)18/h3-8,10,12H,9H2,1-2H3,(H2,17,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2275 kcal/mol

Physical Properties
Molecular Weight: 366.462 g/mol	logS: -4.33391	SlogP: 1.78229	Reactive groups: 0

Topological Properties
Globularity: 0.103025	Sterimol/B1: 2.85061	Sterimol/B2: 3.19268	Sterimol/B3: 5.46128
Sterimol/B4: 8.05033	Sterimol/L: 16.1307

Surface and Volume Properties
Accessible surface: 569.917	Positive charged surface: 300.383	Negative charged surface: 269.535	Volume: 312.5
Hydrophobic surface: 372.559	Hydrophilic surface: 197.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00512328
CHEMBLOCK-ZINC01064260